Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array: Analysis of antiferromagnetic state of trans-polyacetylene

An improved unrestricted Hartree–Fock (UHF) crystal orbital method for infinite one-dimensional systems having antiferromagnetic spin array is presented. This variational version of the UHF method is composed of two steps of self-consistent-field (SCF) calculations. The second SCF equation is to be solved using the canonical transformation between specific crystal orbitals around the Fermi level of the first conventional SCF solution. The energy gain and the forbidden band gap (correlation gap) associated with the hypothetical antiferromagnetic state of trans-polyacetylene are examined as an example. © 1993 John Wiley & Sons, Inc.     

Naked-eye detection of trace arsenic(V) in aqueous media using molybdenum-loaded chelating resin having beta-hydroxypropyl-di(beta-hydroxyethyl)amino moiety

A naked-eye detection method for a trace amount of arsenic in aqueous samples has been newly developed. The proposed method is based on the formation of a hetero poly acid in a chelating resin phase. Molybdenum loaded on a chelating resin having β-hydroxypropyl-di(β-hydroxyethyl) amino moiety reacts with arsenic(V) to form the hetero poly acid, which makes the resin beads greenish blue in the presence of a reducing agent under acidic conditions. It was also found that the intensity of the color of the resin depends on the concentration of arsenic(V) in the sample solutions. Since the development of the color occurs in 20 min by heating of the mixture at 40 °C, this system can provide a simple, rapid and low-cost detection method of a trace amount of arsenic(V) in an aqueous media. The detection limit of this method is 1 × 10⁻⁶ mol dm⁻³. A longer preconcentration time with the same resin gave the higher sensitivity of 1 × 10⁻⁷ mol dm⁻³ that is comparable with that of the instrumental analysis. The present method comprises both the concentration and detection step with the same solid material, and hence it gives higher sensitivity and easier handling than the ordinary colorimetric methods using a liquid medium.     

End-cap effects on vibrational structures of finite-length carbon nanotubes

Vibrational structures of C60-related finite-length nanotubes, C(40+20n) and C(42+18n) (1 < or = n < or = 4), in which n is, respectively, the number of cyclic cis- and trans-polyene chains inserted between fullerene hemispheres, are analyzed from density functional theory (DFT) calculations. To illuminate the end-cap effects on their vibrational structures, the corresponding tubes terminated by H atoms C(20n)H20 and C(18n)H18 (1 < or = n < or = 5) are also investigated. DFT calculations show a broad range of vibrational frequencies for the finite-size nanotubes: high-frequency modes (1100-1600 cm(-1)) containing oscillations along tangential directions (tangential modes), medium-frequency modes (700-850 cm(-1)) whose oscillations are located on the edges or end caps, and low-frequency modes (300-600 cm(-1)) involving oscillations along the radial directions (radial modes). Broadening of the calculated frequencies is due to the number of nodes in the standing waves of normal modes in the finite-size tubes. In the capped tubes, calculated vibrational frequencies are insensitive to the number of chains (n), whereas in the uncapped tubes, most vibrational frequencies change significantly with an increase in tube length. The discrepancy in the size dependency is reasonably understood by their C-C bonding networks; the capped tubes have similar bond-length alternation patterns within the polyene chains irrespective of n, whereas the uncapped tubes have various bond-deformation patterns. Thus, DFT calculations illuminate that the edge effects have strong impacts on the vibrational frequencies in the finite-size nanotubes.     

Hydrodynamic description of epitaxial film growth in a horizontal reactor

Growth rate uniformity of epitaxial films is an important prerequisite for fabricating semiconductor devices. The correlation between the film thickness distributions and the vorticity distributions in the flow field is investigated in detail. Equations for conservation of mass, momentum and energy are solved numerically. The vorticity around the substrates and the vorticity gradient on the substrates are calculated from the velocity distribution rather than by solving the species equations. The substrate temperature is 1000 K, the total pressures are 2 and 20 Torr and the Reynolds numbers are 1, 10 and 100. The thicknesses of the films deposited by low-pressure chemical vapor deposition are measured. As a result, it can be shown that the deposited film thickness distributions agree with the vorticity gradient distributions. This suggests that vorticity has an important influence on film deposition.     

Synthesis and characterization of polypropylene-based block copolymers possessing polar segments via controlled radical polymerization

A new method to prepare the polypropylene (PP) macroinitiator for controlled radical polymerization was described. Bromination of terminally-unsaturated PP was carried out by using N-bromosuccinimide and 2,2′-azobis(isobutyronitrile) to give a brominated PP (PP-Br), that has allylic bromide moieties at or near the chain ends. Thus, the obtained PP-Br was successfully used as a macroinitiator for radical polymerization of styrene, methyl methacrylate, and n-butyl acrylate using a copper catalyst system. From ¹H NMR analysis, it was confirmed that the chain extension polymerization was certainly initiated from allylic bromide moieties with high efficiency, leading to the PP-based block copolymers linking the polar segment. From differential scanning calorimetry, it was observed that peak melting temperature of block copolymers was higher than that of PP-Br and the obtained PP-PS block copolymers with different compositions of each segment demonstrated the unique morphological features due to the microphase separation between both segments. © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 47: 812–823, 2009     

A multielement masking method using magnesium hydroxide coprecipitation for the selective determination of lead in water samples by differential pulse anodic stripping voltammetry.

We present a new multielement masking method using magnesium hydroxide coprecipitation for the selective determination of Pb by differential pulse anodic stripping voltammetry (DPASV). The recovery of Pb in the masking method was over 95%, while interfering ions (Cd(2+), Co(2+), Cu(2+), Fe(3+), Mn(2+), and Ni(2+)) could be removed at 100% from the analytical sample. A linear regression was obtained in the Pb concentration from 10 to 1000 microg kg(-1) in the existence of 100 microg kg(-1) of the interfering ions. When this method was applied to the determination of Pb in a natural water-standard reference material (NIST 1640), the determined value for Pb in this work (25.4 +/- 4.1 microg kg(-1)) almost agreed with the certified value (27.89 +/- 0.14 microg kg(-1)).     

Pionic atom factory project in the RIBF

We are preparing for a high resolution spectroscopy of the 1s and 2s pionic states of ¹²¹Sn in the ¹²²Sn(d,³He) reaction at the incident deuteron energy of ~500 MeV. The measurement will provide accurate information on the strong interaction between the pion and the nucleus, which leads to quantitative determination of the magnitude of the quark condensate at the normal nuclear density.